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IJESRT INTERNATIONAL JOURNAL OF ENGINEERING SCIENCES & RESEARCH

TECHNOLOGY

CHEMICAL PROFILING AND ADME PREDICTION OF SARACA ASOCA (ROXB)

WILDE Shweta R. Gophane*1 & C.N.Khobragade2

*1&2School of Life Sciences, Swami Ramanand Teerth Marathwada University, Nanded (MS)-431606

DOI: 10.5281/zenodo.3778234

ABSTRACT The dried powdered bark of Saraca asoca was extracted using ethyl acetate, acetone, ethanol and distilled water

by a three-step sequential extraction procedure. Among all extracts, ethanolic extract showed highest phenol

(438.78±0.86 mg/g gallic acid equivalent), proanthocyanidins (0.8±0.05) and coumarin (1.192±0.2 mg/g)

content while highest flavonoid (179.5±0.47 mg/g rutin equivalent) were detected in ethyl acetate extract.

Highest DPPH free radical quenching activity was observed in ethanolic extract of Saraca asoca (IC50 value

48.43) which was significantly comparable with ascorbic acid (IC50 value 14.12). The UV-visible and FTIR

spectrum confirmed the presence of alcohols, phenols, alkanes, alkyl halides, aldehydes, carboxylic acids,

aromatics, nitro compounds and amines in ethanolic extract. The FTIR, GC-MS spectrum profile along with the

(ADME)-Toxicity analysis unveiled that the medicinally important plant Saraca asoca bark extract having

various bioactive compounds and can be used as therapeutic agents.

KEYWORDS: ADMET, FTIR, GC-MS, Saraca asoca.

1. INTRODUCTION Saraca asoca a component of several ayurvedic and traditional ethnomedical preparations belongs to the family

Caesalpinaceae which is commonly known as ashoka meaning that “without sorrow” or which that gives no

grief. In India, Ashoka is used in many pharmacological activities like anti-cancer, anti menorrhagic, anti

oxytoxic, anti –microbial activity and have extend uses in ayurveda, unani and homeopathy [1]. It has many

uses in treatment of skin infections, CNS function and genitor-urinary functions. It’s bark mostly beneficial in

uterine inertia, uterine pain, urinary calculus, dysurea, Leucorrhoea and urinary stone [2]. Some of the most

important bioactive phytochemical constituents such as glycosides, alkaloids, flavonoids, tannins, steroids,

terpenoids, essential oils and phenolic compounds are found in Saraca asoca[3]. Phenolics and flavonoids are

polyphenols, an important class of secondary plant metabolites possessing an impressive array of

pharmacological activity which include free radical scavenging, inhibition of hydrolytic and oxidative enzymes

and anti-inflammatory action etc [4]. Oxidation reaction can produce free radicals, which can damage cells and

tissues. Recently, there has been an upsurge of interest in the therapeutic potential of medicinal plants as

antioxidants in reducing such free radical-induced tissue injury. As a result, profiling of medicinal plant by some

platform technology such as gas chromatography-mass spectrometer (GC-MS), liquid chromatography-mass

spectrometer as well as it’s holistic overview of all metabolites present in extracts became crucial and valuable.

Spectroscopic (UV-Vis, FTIR) methods together or separate can be used because of its simplicity, cost-effective

and rapid test for detecting phytocomponents. Hence the present study is designed to evaluate the phytochemical

profile of Saraca asoca, with the aid of GC-MS, UV-VIS and FTIR Techniques, to ascertain the rationale for its

use in traditional medicine.

2. MATERIALS AND METHODS

2.1 Drugs Saraca asoca barks were procured from Yogesh pharma Pvt. Ltd., Nanded (MS), India. It was identified and

authenticated at Department of Botany, Babasaheb Ambedkar Marathwada University Aurangabad, India. The

barks were washed thoroughly with water to remove dust and dried under the shade at room temperature for 5

days. The dried barks were ground using blender to obtain the course powder and kept in an air tight container

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till further use. Powdered plant material (150g) were successively extracted using Soxhlet apparatus using the

solvents in order of increasing polarity viz., C), ethyl acetate, acetone, ethanol and distilled water. Each time the

marc was dried and later extracted with other solvents. All the extracts were concentrated by distilling the

solvent in a rotary vacuum evaporator.

2.2 Phytochemical Screening of Bark Extract The four extracts obtained from the powdered bark of Saraca asoca were subjected to phytochemical tests to

investigate the presence or absence of active secondary metabolites using standard procedures [5].

2.3 Qntitative Estimation of Total Phenols Folin-Ciocalteu reagent was used to determine the total phenolic content (TPC) of the various organic crude

extracts with slight modification [6]. 1.5 ml Folin-Ciocalteu reagent (diluted 1:10 with de-ionized water) was

added to the 0.5 mL of the plant extract sample, and was vortexed for 5 min, followed by addition of 3 mL of

sodium carbonate solution (7.5%). This reaction mixture was incubated for 30 min at room temperature in dark.

The absorbance of the resulting blue colour was measured by using double beam UV-Vis spectrophotometer

(UV Shimadzu- 1800) at fixed wavelength of 760 nm. The calibration curve was prepared by employing gallic

acid at concentrations of 10 to100 μg/ml. The TPCs were determined using linear regression equation obtained

from the standard plot of gallic acid. The content of total phenolic compounds was calculated as mean±SD

(n=3) and expressed as mg/g gallic acid equivalent (GAE) of dry extract.

2.4 Quantitative Estimation of Total Flavonoid Aluminum chloride colorimetric method was used for flavonoids determination as described by Madaan et

al.[7]. 0.5 mL of each plant extract was mixed with 1.5 mL of ethanol, 0.1 mL of 10% aluminum chloride, 0.1

mL of 1 M potassium acetate and 2.8 mL of distilled water. The reaction mixture was allowed to stand at room

temperature for 30 min and the absorbance of the reaction mixture was measured at 415 nm. The calibration

curve was prepared by using rutin at concentrations of 10 to100 μg/ml in ethanol. The amount of flavonoid was

calculated from linear regression equation obtained from the rutin calibration curve. The flavonoid content was

calculated as mean±SD (n=3) and expressed as mg/g of rutin equivalent (RE) of dry extract.

2.5 Quantitative Estimation of total Proanthocyanidins The total proanthocyanidin content were estimated using the procedure reported by Sun et al[8].A volume of 0.5

mL of 0.1 mg/mL of extract solution was mixed with 3.0 mL of 4% vanillin-methanol solution and 1.5 mL

hydrochloric acid, the mixture was allowed to stand for 15 min at room temperature, the absorbance was

measured at 500 nm. The proanthocyanidins content was calculated as mean±SD (n=3) and expressed as mg/g

of catechin equivalent of dry extract.

2.6 Quantitative Estimation of total Coumarin Coumarin content was estimated with slight modification in procedure reported by Bruna Medeiros-Neves et

al[9].A volume of 0.5 mL of the extract was mixed with 2 ml of distilled water and 0.5 mL of lead acetate

solution. The sample was shaken and then 7 ml of distilled water were added before transferring 2mL of this

solution to a new test tube and added 8 mL of hydrochloric acid solution. The sample was incubated at room

temperature for 30 minutes and the absorbance was measured at 500 nm. The coumarin content was calculated

as mean±SD (n=3) and expressed as mg/g of coumarin equivalent of dry extract.

2.7 Free Radical Scavenging Activity by DPPH Assay Method The capacity of the extracts and ascorbic acid to scavenge the stable 1, 1-diphenyl-2-picrylhydrazyl (DPPH) free

radical was measured as per stated method [10]. 0.1 mL of extracts and ascorbic acid of different concentrations

(10to200 μg/ml) was mixed with 2.9 mL of 0.1mM DPPH solution. The solution was rapidly mixed and allowed

to stand in dark at room temperature for 30 min. The blank was prepared in a similar way without extract or

ascorbic acid. The decrease in absorbance of each solution was measured at 517 nm using UV-Vis

spectrophotometer. Negative control was prepared by mixing 0.1 mL of ethanol with 2.9 mL of DPPH solution.

The percentage of radical scavenging activity of tested extracts and positive control ascorbic acid was calculated

by using the following formula:


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Free radical scavenging activity (%) = [Ac- As] ×100

Ac

Where Ac=Absorbance of control and As=Absorbance of sampleat 517 nm.

The concentration of sample required to scavenge 50% of DPPH free radical (IC50) was determined from the

curve of percent inhibitions plotted against the respective concentration.

2.8 UV-VIS and FTIR Spectroscopic analysis The ethanolic extract was examined under visible and UV light for proximate analysis. For UV-VIS and FTIR

spectrophotometer analysis, the extract was centrifuged at 5000 rpm for 15 min and filtered through Whatman

No. 1 filter paper. The sample is diluted to 1:10 with the same solvent. The extract was scanned in the

wavelength ranging from 200-1100 nm using UV-1800 Shimadzu UV Spectrophotometer and the characteristic

peaks were detected. FTIR analysis was performed using Thermofisher Scientific, model-Nicolet 6700 FT-IR

system in a scan range of 400 -4000 cm-1and characteristic peaks and their functional groups were detected.

2.9 Gas Chromatography-Mass Spectrometry Analysis The GC-MS analysis of the ethanolic extract was carried out using a Agilent 7890 A gas chromatogram

equipped and coupled to a mass detector 5975 MSD spectrometer with DB 5 MS and 30m × 0.25 µm DF of

capillary column. Ultra-high purity helium (99.99%) was used as carrier gas at a constant flow rate of 1.0

mL/min. The injection, transfer line and ion source temperatures were all 290 °C. The ionizing energy was 70

eV. Electron multiplier voltage was obtained from autotune. The oven temperature was programmed from 60 °C

(hold for 2 min) to 320 °C at a rate of 3 °C/min. The crude ethanolic extract of Saraca asoca was diluted with

appropriate solvent (1/10, V/V) and filtered. The particle-free diluted crude extracts (1 μL) were taken in a

syringe and injected into injector with a split ratio 30:1. All data were obtained by collecting the full-scan mass

spectra within the scan range 30-600 amu. The percentage composition of the crude extract constituents was

expressed as a percentage by peak area. The identification and characterization of chemical compounds in

ethanolic crude extract was based on GC retention time. AMDIS and NIST Version-Year 2011 was used MS

data library and comparing the spectrum obtained through GC-MS compounds present in the plants sample was

identified.

2.10 ADMET predictions ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) analyses constitutes the

pharmacokinetics of a drug molecule [11]. In this study, prediction and significant descriptors of drug likeness

such as mutagenicity, toxicological dosage level and pharmacologically relevant properties of the compounds

were predicted using Swissadme (http://www.swissadme.ch) and admetSAR (lmmd.ecust.edu.cn:8000) servers.

2.11 Data Analysis The results are expressed as mean ± SD. Student’s t-test and one way ANOVA were applicable and used to

analyze level of statistical significance between groups. P

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3.3 Estimation of Free Radical Scavenging Activity The antioxidant activity of Saraca asoca was evaluated using the DPPH free radical scavenging method.

Ascorbic acid was used as standard compound. The Saraca asoca exhibited strong antioxidant activity in the

DPPH inhibition assay as evidenced by the low IC50values and were compared with standard antioxidant,

ascorbic acid. All the extracts showed a dose dependent scavenging activity of DPPH comparable to standard

antioxidant (Fig. 2). The IC50 value (in μg/mL) of the extracts was found in the order of distilled

water>acetone>ethyl acetate>ethanol extract (Table III). IC50 value of ascorbic acid (14.12μg/mL) was less than

the ethanol extract (18.4μg/mL).Higher phenol and flavonoid content in the plant tissue can also lead to increase

in antioxidant activity [12].

3.4 Spectrophotometric analysis The UV-VIS profile of Saraca asoca extract was selected at the wavelength of 200 to 400 nm and the spectrum

profile showed the peaks at 344 and 232 nm with the absorption 3.600 and 1.256 respectively (Fig.3; Table IV).

Occurrence of peaks at 234-676 nm reveals the presents of phenolic and alkaloids.The FTIR spectrum was used

to identify the functional group of the active components based on the peak value in the region of infrared

radiation. The results of FTIR peak values and functional groups were represented in (Fig. 4; Table V). FTIR

spectrum confirmed the presence of alcohols, phenols, alkanes, alkynes, alkyl halides, aldehydes, carboxylic

acids, aromatics, nitro compounds and amines in ethanol extract. On comparison of the spectra of bark shows

that the extract has some similar alkaloid, phenolics and glycosides compounds[13]. Hence, UV and FTIR

spectroscopy is reliable and sensitive method for detection of bioactive constituents.

3.5 Chemical Composition of Extracts by GC-MS Analysis GC-MS chromatogram of the ethanolic extract of S.asoca (Fig. 5) showed 14 peaks indicating the presence of

14 phytochemical constituents. All the constituents were characterized and identified by comparison of the mass

spectra of the constituents with the AMDIS and NIST Version-Year 2011library. The active principles with

their retention time (RT), molecular formula, molecular weight (MW) and concentration (%) are presented in

(Table VI). The prevailing compounds were à-D-(+)-Talopyranose, pentakis(trimethylsilyl) ether (68%)

followed by Sorbopyranose, 1,2,3,4,5-pentakis-O-(trimethylsilyl)-, L-(61%), D-Pinitol, pentakis(trimethylsilyl)

ether (57%) ,Mannose, 6-deoxy-2,3,4,5-tetrakis-O-(trimethylsilyl)-, L- (56%), Myo-Inositol, 1,2,3,4,5,6-

hexakis-O-(trimethylsilyl) (55%), , >Arabinopyranose, tetrakis-O-(trimethylsilyl)-, à-D- (47%) and Mannose,

2,3,4,5,6-pentakis-O-(trimethylsilyl)-, D-(37%). The biological activities listed (Table VII) are based on

Dr.Duke’s Phytochemical and Ethnobotanical Databases by Dr. Duke of the Agricultural Research

Service/USDA [14]. The presence of various bioactive compounds in Saraca asoca justifies the use of the bark

for various ailments by traditional practitioners.

3.6 ADMET Predictions The potential ADME profiles of the compounds as predicted using admetSAR server, while the distribution

profile of the compounds as obtained from admetSAR server is shown in (Table VIII). Computational study for

the prediction of the relevant properties influencing bioactivity of the lead compounds was performed. The

ADME properties of the compounds were evaluated and the selected properties are linked to metabolism, cell

permeation.

4 CONCLUSIONS The importance of the study is due to the biological activity and ADMET study of these compounds determined

by GC-MS Analysis. The prevailing compounds are Arabinopyranose, Myo-Inositol, D-Pinitol, Sorbopyranose,

Talopyranose. The UV- VIS profile showed the peaks at 344.09 nm and 232.50 nm respectively. The results of

FTIR analysis confirmed the presence of phenol, alkanes, aldehyde, secondary alcohol, amino acid and aromatic

amines. The results of this study offer a platform of using Saraca asocabark as herbal alternative for various

diseases including diabetic, cardiovascular, cancer, gout, urolithiasis, urinary tract infection etc. However

isolation of individual phytochemical constituents and subjecting it to biological activity will definitely give

fruitful results.


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5 ACKNOWLEDGMENTS Authors are thankful to the Director of school of life sciences, Swami Ramanand Teerth Marathwada

University, Nanded and the Indian Institute of Science (IISc), Bangalore for providing the instrumentation

facilities.

REFERENCES [1] T. Athiralakshmy, A. Divyamol and P. Nisha, “Phytochemical screening of Saraca asoca and

antimicrobial activity against bacterial species”, Asian Journal of Plant Science and Research, 6(2)30-

36, 2016.

[2] S. Misra andBhavaprakasa Nighantu.,“Indian Materica Medica” , Chaukambha Bharati Academy, 11th edition, Varanasi, pp. 500–501, 2007.

[3] J. Harbone ,“Phytochemical Methods”. Champion and Hall Publishers, 2nd edition, London, pp. 84-196, 1984.

[4] E. Frankel,“Nutritional benefits of flavonoids. International conference on food factors: Chemistry and Cancer Prevention”, Hamamatsu, Japan, C6-2, 1995.

[5] C. Kokate , A. Purohit and S. Gokhale ,“Practical Pharmacognosy”, 2nd edition. Vallabh Prakashan, New Delhi, 466- 470, 2004.

[6] V. Singleton, R. Orthofer, R. Lamuela-Raventos, “Analysis of total phenols and other oxidation substrates and antioxidants by means of Folin-Ciocalteau reagent”, Methods Enzymol, 299:152-178,

1999.

[7] R. Madaan, G. Bansal, S. Kumar andA. Sharma, “Estimation of total phenols and flavonoids in extracts of Actaea spicata roots and antioxidant activity studies”,Indian Journal of Pharmaceutical

Sciences,73(6): 666-669, 2011.

[8] B. Sun, L. Concepcion, J. Ricardo Da Silva and I. Spranger, “Separation of grape and wine proanthocyanidins according to their degree of polymerization”,Journal of Agricultural and Food

Chemistry,46 1390–1396, 1998.

[9] Bruna Medeiros-Neves, Francisco Maikon Corrêa de Barros, Gilsane Lino von Poser and Helder Ferreira Teixeira, “Quantification of Coumarins in Aqueous Extract of Pterocaulon balansae

(Asteraceae) and Characterization of a New Compound”, Molecules,20:18083-18094, 2015.

[10] I. Koleva, T. Van Beek, J. Linssen, A. de Groot andL. Evstatieva,“Screening of plant extracts for antioxidant activity: a comparative study on three testing methods”, Phytochemical Analysis,8-17,

2002.

[11] C. Nisha , A. Kumar , B. Vimal , D. Bai andA. Pal,“Docking and ADMET prediction of few GSK-3 inhibitors divulges 6-bromoindirubin-3-oxime as a potential inhibitor”, J. Mol. Grap. Model, 65 100-

107, 2016.

[12] P. Chaturvedi, A. Ghatak and N. Desai,“Evaluvation of radical scavenging potential and total phenol content in Woodfordia fruticosa from different altitudes”, Journal of Plant Biochemistry and

Biotechnology, 21(1) 17-22, 2011.

[13] K. Kumar and Devi Prasad,“Identification and comparison of biomolecules in medicinal plants of Tephrosia tinctoria and Atylosia albicans by using FTIR”, Romanian J. Biophys, 21(1) 63-71, 2011.

[14] Dukes. Phytochemical and Ethnobotanical Databases. Phytochemical and Ethnobotanical Databases. www.ars-gov/cgi-bin/duke/

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FIGURES

Fig.1: Standard calibration curve for total phenolic content for standard gallic acid , total flavonoids content for standard

rutin , total proanthocyanidins content for standard catechin and total coumarin content for standard coumarin


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Fig. 2: Percentage inhibition of DPPH free radical by crude extracts of Saraca asoca

Fig. 3: UV-Visible spectrum of ethanolic extract of S.asoca.


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Fig. 4: FTIR spectrum of ethanolic extract of Saraca asoca\

Fig. 5: GC-MS chromatogram of Saraca asoca ethanolic extract


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TABLES Table I: Preliminary phytochemical screening of Saraca asoca (bark)

Phytoconstituents Test/Reagents Ethyl acetate

extract

Acetone

extract

Ethanolic

extract

Aqueous

extract

Alkoids Dragendorff’s

Test

+ - - -

Hager’s Test + - - -

Wagner’s Test + - - -

Proteins Biuret Test - + + -

Ninhydrin’s Test - + + -

Millon’s Test - + + -

Tannins Lead acetate + + + +

Ferric chloride + + + +

Steroids Salkowski test + + + +

Carbohydrate Fehling’s Test + + + +

Benedict’s Test + + + +

Flavonoids Shinoda test + + + -

Lead Acetate Test + + + -

Sodium

Hydroxide Test

+ + + -

Glycoside Keller-killani Test + + + -

Saponins Foam Test + - - -

(+): Detected; (-): Not Detected

Table II: Quantitative estimation of total phenolics, flavonoids, proanthocyanidins and coumarin (n=3)

Plants Extracts Total

phenolics

(GAE mg/g)

Total

flavonoids

(RE mg/g)

Total

Proanthocyanidins

(Catechin mg/g)

Total coumarin

(coumarin

mg/g)

Saraca

asoca

Ethanolic 438.78±0.86 80.16±0.29 0.8±0.05 1.192±0.2

Acetone 322.66±0.57 55.07±0.47 0.58±0.01 1.147±0.3

Ethyl acetate 255.8±0.23 179.5±0.47 0.35±0.08 ND

Aqueous 20.9±0.22 ND 0.05 0.45±0.01

Values are expressed in mean±SD ; P

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Table IV: UV-VIS peak values of ethanolic extracts of Saraca asoca.

Wavelength (nm) Abs.

344 3.600

232 1.256

Table V: FTIR peak values and functional groups of Saraca asoca (ethanolic extract)

Peak values Functional group

3459.41 Alcohol

1612.76 Non acid carbonyl, Alkenes, Primary amines

1450.86 Aromatics

1227.15 Alcohols

1038.76 Aliphatic amines

Table VI: Phytocomponents identified in the ethanolic extract of S.asoca using GC-MS.

CAS

Registration

Number

Name of Compounds RT Purity

(%)

Molecular

formula

Molecular

weight

19127152 Mannose, 6-deoxy-

2,3,4,5-tetrakis-O-

(trimethylsilyl)-, L-

21.2876 56% C18H44O5Si4 452.88

20585619 Arabinopyranose,

tetrakis-O-

(trimethylsilyl)-, à-D-

21.7509 47% C17H42O5Si4 438.85

30645024

Sorbopyranose,

1,2,3,4,5-pentakis-O-


26.6452 53% C21H52O6Si5 541.06

EPA-380134 D-Pinitol,

pentakis(trimethylsilyl)

ether

27.134 67% C22H54O6Si5 555.08

30645024 Sorbopyranose,

1,2,3,4,5-pentakis-O-


28.0439 61% C21H52O6Si5 541.06

6736998 Mannose, 2,3,4,5,6-

pentakis-O-

(trimethylsilyl)-, D-

28.9004 57% C21H52O6Si5 541.06

18623228 D-Xylose,

tetrakis(trimethylsilyl)-

29.5126 54% C18H45NO5Si4 467.89

14199805 Trimethylsilyl ether of

glucitol

30.4657 46% C24H62O6Si6 615.25

EPA-380134 D-Pinitol,


ether

30.8015 57% C22H54O6Si5 555.08

6736976 D-Glucose, 2,3,4,5,6-

pentakis-O-

(trimethylsilyl)-

31.7746 59% C21H52O6Si5 541.06

EPA-380170 à-D-(+)-Talopyranose,


ether

31.7913 68% C21H52O6Si5 541.06

6736998 Mannose, 2,3,4,5,6- 31.9226 37% C21H52O6Si5 541.06


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pentakis-O-

(trimethylsilyl)-, D-

2582798 Myo-Inositol,

1,2,3,4,5,6-hexakis-O-

(trimethylsilyl)-

34.5206 55% C24H60O6Si6 613.24

Table VII : Bioactivity of phytocomponents identified in the ethanolic extract of Saraca asoca.

Name of the compound Biological Activity**

Arabinopyranose, tetrakis-O-(trimethylsilyl)-, à-

D-

Antitumor, Decrease oxalate excretion, Inhibit

production of uric acid, NADH-oxidase

inhibitor, Xanthine oxidase inhibitor,Decrease

Lactate/pyruvate ratio, Decalcifier,

diuretic,Provide Vitamin D.

Myo-Inositol, 1,2,3,4,5,6-hexakis-O-

(trimethylsilyl)-

Antidepression, liver problems, panic disorders,

and diabetes.

D-Pinitol, pentakis(trimethylsilyl) ether Smart drug, Anticancer, CNS-depressant,

Decalcifier, Decongestant, coronary dialator,

Decrease oxalate excretion, Decrease

Lactate/pyruvate ratio, Dehydrogenase inhibitor,

diuretic, provide vitamin D.

Mannose, 6-deoxy-2,3,4,5-tetrakis-O-


Low oxalate, Anti-LDL, Anticancer, Antitumor,

Decrease Lactate/pyruvate ratio, laxative,

litholytic, decrease oxalate excretion, and inhibit

production of uric acid, xo inhibitor.

Sorbopyranose, 1,2,3,4,5-pentakis-O-


Larvicidal, Lactation, Anticancer, Laxative,

Anti-leukemia, Litholytic, Lymphatic diseases,

oxidase inhibitor.

Mannose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-,

D-

Diabetes, Disinfectant, Diuretic, Digestive

diseases, Dropsy, Lymphatic diseases, skin

diseases, Oncolytic,

à-D-(+)-Talopyranose, pentakis(trimethylsilyl)

ether

Down regulation of nuclear and cytosol

androgen, inhibit destruction of

glycosaminoglycans, inhibit production of

tumor necrosis factor and inhibit production of

uric acid.

(**Activity source: Dr. Duke's Phytochemical and Ethnobotanical Database)

Table VIII: ADME profiles of the compounds

Compound 1: Arabinopyranose, tetrakis-O-(trimethylsilyl)-, à-D-


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ADMET Predicted Profile --- Classification

Model Result Probability

Absorption

Blood-Brain Barrier BBB+ 0.8827

Human Intestinal Absorption HIA+ 0.6426

Caco-2 Permeability Caco2- 0.5405

P-glycoprotein Substrate Non-substrate 0.6829

P-glycoprotein Inhibitor Non-inhibitor 0.6470

Non-inhibitor 0.8045

Renal Organic Cation Transporter Non-inhibitor 0.8434

Distribution

Subcellular localization Mitochondria 0.7063

Metabolism

CYP450 2C9 Substrate Non-substrate 0.8123

CYP450 2D6 Substrate Non-substrate 0.8160

CYP450 3A4 Substrate Substrate 0.5652

CYP450 1A2 Inhibitor Non-inhibitor 0.8670

CYP450 2C9 Inhibitor Non-inhibitor 0.8627

CYP450 2D6 Inhibitor Non-inhibitor 0.8911



CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity 0.9624

Excretion

Toxicity

Human Ether-a-go-go-Related Gene Inhibition Weak inhibitor 0.9649


AMES Toxicity Non AMES toxic 0.5000

Carcinogens Carcinogens 0.6667

Fish Toxicity Low FHMT 0.8148

Tetrahymena Pyriformis Toxicity Low TPT 0.7104

Honey Bee Toxicity High HBT 0.6987

Biodegradation Not ready biodegradable 0.6385

Acute Oral Toxicity III 0.5320

http://www.ijesrt.com/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=A

ISSN: 2277-9655




[13]


Carcinogenicity (Three-class) Non-required 0.5694

ADMET Predicted Profile --- Regression

Model Value Unit

Absorption

Aqueous solubility -1.6569 LogS

Caco-2 Permeability 0.7028 LogPapp, cm/s

Distribution

Metabolism

Excretion

Toxicity

Rat Acute Toxicity 2.6942 LD50, mol/kg

Fish Toxicity 1.4991 pLC50, mg/L

Tetrahymena Pyriformis Toxicity -0.2513 pIGC50, ug/L

Compound 2: Myo-Inositol, 1,2,3,4,5,6-hexakis-O-(trimethylsilyl)-



Absorption



Caco-2 Permeability Caco2+ 0.5800





Distribution


Metabolism





http://www.ijesrt.com/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CON%3DCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28CO%5BSi%5D%28C%29%28C%29C%29O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=A

ISSN: 2277-9655




[14]







Excretion

Toxicity




Carcinogens Non-carcinogens 0.5987








Model Value Unit

Absorption



Distribution

Metabolism

Excretion

Toxicity




Compound 3: D-Pinotol, pentakis(trimethylsilyl) ether

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ISSN: 2277-9655




[15]




Absorption








Distribution


Metabolism










Excretion

Toxicity












Model Value Unit

Absorption



Distribution

Metabolism

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ISSN: 2277-9655




[16]


Excretion

Toxicity




Compound 4:Sorbopyranose, 1,2,3,4,5-pentakis-O-(trimethylsilyl)-, L-



Absorption


Human Intestinal Absorption HIA- 0.9220


P-glycoprotein Substrate Substrate 0.5421

P-glycoprotein Inhibitor Inhibitor 0.5955



Distribution


Metabolism










http://www.ijesrt.com/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=COC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=COC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=COC1C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=A

ISSN: 2277-9655




[17]


Excretion

Toxicity












Model Value Unit

Absorption



Distribution

Metabolism

Excretion

Toxicity




Compound 5:Mannose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, D-

http://www.ijesrt.com/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=C%5BSi%5D%28C%29%28C%29OCC1%28O%5BSi%5D%28C%29%28C%29C%29OCC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C1O%5BSi%5D%28C%29%28C%29C&action=A

ISSN: 2277-9655




[18]




Absorption








Distribution


Metabolism










Excretion

Toxicity












Model Value Unit

Absorption



Distribution

Metabolism

Excretion

Toxicity




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ISSN: 2277-9655




[19]


Compound 6: Mannose, 6-deoxy-2,3,4,5-tetrakis-O-(trimethylsilyl)



Absorption








Distribution


Metabolism



CYP450 3A4 Substrate Non-substrate 0.5215







Excretion

Toxicity







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ISSN: 2277-9655




[20]



Biodegradation Ready biodegradable 0.5187




Model Value Unit

Absorption



Distribution

Metabolism

Excretion

Toxicity




Compound 7: à-D-(+)-Talopyranose, pentakis(trimethylsilyl) ether



Absorption


Human Intestinal Absorption HIA- 0.8550



P-glycoprotein Inhibitor Inhibitor 0.5502



Distribution


Metabolism


http://www.ijesrt.com/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%3DO&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%3DO&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%3DO&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%3DO&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%3DO&action=Ahttp://lmmd.ecust.edu.cn/admetsar1/predict/?smiles=CC%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%28O%5BSi%5D%28C%29%28C%29C%29C%3DO&acti

Documents

JESRT: 9(4), April, 2020 ISSN: 2277-9655 I International ...ijesrt.com/issues /Archive-2020/April-2020/1.pdf · (438.78±0.86 mg/g gallic acid equivalent), proanthocyanidins (0.8±0.05)